3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide

C18H18FN5O — CID 5234112

IUPAC3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESCc1c(C=CC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cnn1C
InChIInChI=1S/C18H18FN5O/c1-13-15(9-20-23(13)2)5-8-18(25)22-17-10-21-24(12-17)11-14-3-6-16(19)7-4-14/h3-10,12H,11H2,1-2H3,(H,22,25)
InChIKeyHEFNOCMZNDICOK-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.76
Rot. Bonds5

About 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide

3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 5234112) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
PubChem CID5234112
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESCc1c(C=CC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cnn1C
InChIInChI=1S/C18H18FN5O/c1-13-15(9-20-23(13)2)5-8-18(25)22-17-10-21-24(12-17)11-14-3-6-16(19)7-4-14/h3-10,12H,11H2,1-2H3,(H,22,25)
InChIKeyHEFNOCMZNDICOK-UHFFFAOYSA-N
XLogP2.76
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19409875
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
(E)-3-(2-chlorophenyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19336376
(E)-3-(4-fluorophenyl)-N-[1-(methoxymethyl)pyrazol-4-yl]prop-2-enamide
CID 19410926
(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69208690
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 90963419
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
CID 7309764
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide
CID 69208874
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324821

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 5234112) is 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide is Cc1c(C=CC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cnn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is HEFNOCMZNDICOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-13-15(9-20-23(13)2)5-8-18(25)22-17-10-21-24(12-17)11-14-3-6-16(19)7-4-14/h3-10,12H,11H2,1-2H3,(H,22,25).
What are the key properties of 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide?
3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 339.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 5234112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).